N,N-diethyl-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide

• ChemBase编号: 789036
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)Cc2ncccc2)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)CC
• InChI: InChI=1S/C18H27N5O2S/c1-3-22(4-2)26(24,25)23-12-8-16(9-13-23)18-20-11-14-21(18)15-17-7-5-6-10-19-17/h5-7,10-11,14,16H,3-4,8-9,12-13,15H2,1-2H3
• InChIKey: SHXOEWWUPOXQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-diethyl-4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-sulfonamide
• 别名: N,N-diethyl-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05088043
• LogD (pH = 7.4): 0.67436194
• Log P: 0.7032618
• 摩尔折射率: 101.9475 cm^3
• 极化性: 40.29104 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5